N-[3-[3-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]sulfonylphenyl]-4-methylbenzenesulfonamide

C31H34F3N3O5S2 — CID 66940102

About N-[3-[3-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]sulfonylphenyl]-4-methylbenzenesulfonamide

N-[3-[3-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]sulfonylphenyl]-4-methylbenzenesulfonamide (PubChem CID 66940102) has the molecular formula C31H34F3N3O5S2 and a molecular weight of 649.76 g/mol. Its IUPAC name is N-[3-[3-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]sulfonylphenyl]-4-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[3-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]sulfonylphenyl]-4-methylbenzenesulfonamide
• PubChem CID: 66940102
• Molecular Formula: C31H34F3N3O5S2
• Molecular Weight: 649.76 g/mol
• Exact Mass: 649.19
• IUPAC Name: N-[3-[3-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]sulfonylphenyl]-4-methylbenzenesulfonamide
• SMILES: Cc1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)CCC(=O)N3[C@@H]4CC[C@H]3CC([C@H](N)Cc3cc(F)c(F)cc3F)C4)c2)cc1
• InChI: InChI=1S/C31H34F3N3O5S2/c1-19-5-9-25(10-6-19)44(41,42)36-22-3-2-4-26(17-22)43(39,40)12-11-31(38)37-23-7-8-24(37)14-21(13-23)30(35)16-20-15-28(33)29(34)18-27(20)32/h2-6,9-10,15,17-18,21,23-24,30,36H,7-8,11-14,16,35H2,1H3/t21?,23-,24+,30-/m1/s1
• InChIKey: NUKXXWRQMPHBMK-FEQKDZQCSA-N
• XLogP: 4.72
• TPSA: 126.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.76
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]sulfonylphenyl]-4-methylbenzenesulfonamide?

The IUPAC name of N-[3-[3-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]sulfonylphenyl]-4-methylbenzenesulfonamide (CID 66940102) is N-[3-[3-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]sulfonylphenyl]-4-methylbenzenesulfonamide.

What is the SMILES notation for N-[3-[3-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]sulfonylphenyl]-4-methylbenzenesulfonamide?

The canonical SMILES for N-[3-[3-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]sulfonylphenyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)CCC(=O)N3[C@@H]4CC[C@H]3CC([C@H](N)Cc3cc(F)c(F)cc3F)C4)c2)cc1.

What is the InChIKey of N-[3-[3-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]sulfonylphenyl]-4-methylbenzenesulfonamide?

The InChIKey is NUKXXWRQMPHBMK-FEQKDZQCSA-N. The full InChI is InChI=1S/C31H34F3N3O5S2/c1-19-5-9-25(10-6-19)44(41,42)36-22-3-2-4-26(17-22)43(39,40)12-11-31(38)37-23-7-8-24(37)14-21(13-23)30(35)16-20-15-28(33)29(34)18-27(20)32/h2-6,9-10,15,17-18,21,23-24,30,36H,7-8,11-14,16,35H2,1H3/t21?,23-,24+,30-/m1/s1.

What are the key properties of N-[3-[3-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]sulfonylphenyl]-4-methylbenzenesulfonamide?

N-[3-[3-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]sulfonylphenyl]-4-methylbenzenesulfonamide has a molecular weight of 649.76 g/mol, XLogP of 4.72, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]sulfonylphenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 66940102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).